1HV5

CRYSTAL STRUCTURE OF THE STROMELYSIN-3 (MMP-11) CATALYTIC DOMAIN COMPLEXED WITH A PHOSPHINIC INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	220
Detector technology	CCD
Collection date	1999
Detector	MARRESEARCH
Wavelength(s)	0.9800
Spacegroup name	P 21 21 21
Unit cell lengths	140.100, 148.500, 91.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.890 - 2.600
R-factor	0.218
Rwork	0.218
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	24.100 *
Data reduction software	DENZO
Data scaling software	XDS
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.600
Rmerge	0.119 *
Number of reflections	57370
<I/σ(I)>	19.96
Completeness [%]	100.0

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	4 *	Ammonium sulfate, CHAPS, VAPOR DIFFUSION, HANGING DROP at pH 5.5 at 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	5 (mg/ml)
2	1	drop	phosphinic inhibitor RXP03	0.25 (mM)
3	1	drop	MES	50 (mM)
4	1	drop	ammonium sulfate	500 (mM)
5	1	reservoir	MES	50 (mM)
6	1	reservoir	ammonium sulfate	500 (mM)
7	1	reservoir	trifluoroethanol	1 (%(v/v))